[gmx-users] K+ ions instead of NA+ for neutralization
jalemkul at vt.edu
Sun Sep 13 15:09:11 CEST 2015
On 9/13/15 3:50 AM, Johnny Lu wrote:
> Hi. I'm new to simulation and haven't tried that. Below is what I heard.
> Most of the time, the force field just treat K+ and Na+ as a sphere with
> charge and with no orbitals.
> So, K+ and Na+ ions in simulations are only different in radius (of the
> I guess it is ok to use K+ instead of Na+.
> What forcefield did you use?
What are you trying to simulate? The practical implications of the difference
between Na+ and K+ with additive force fields are probably minimal, if
distinguishable at all. See, for instance, a couple of examples with DNA:
> On Sun, Sep 13, 2015 at 3:10 AM, Andrew Bostick <andrew.bostick1 at gmail.com>
>> Dear gromacs users,
>> For neutralizing the simulation system, can I use K+ ions instead of NA+?
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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